1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 731923
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N5O2/c1-13-16-11-15(28-19(16)23-14(2)22-13)12-26-9-7-21(8-10-26)20(27)24-17-5-3-4-6-18(17)25-21/h3-6,15,25H,7-12H2,1-2H3,(H,24,27)
• InChIKey: MAKMKUDVWPDJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.68174714
• LogD (pH = 7.4): 1.0966021
• Log P: 1.7430848
• 摩尔折射率: 109.7723 cm^3
• 极化性: 40.52246 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.8
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 2